4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide

C21H20ClFN4O7S — CID 10119104

IUPAC4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide
SMILESCN(C(CCN1C(=O)CC(Cl)=NC1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20ClFN4O7S/c1-26(17(20(29)25-31)10-11-27-19(28)12-18(22)24-21(27)30)35(32,33)16-8-6-15(7-9-16)34-14-4-2-13(23)3-5-14/h2-9,17,31H,10-12H2,1H3,(H,25,29)
InChIKeyJBXBGCMIEBRMRP-UHFFFAOYSA-N
MW526.93 g/mol
LogP2.49
Rot. Bonds9

About 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide

4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide (PubChem CID 10119104) has the molecular formula C21H20ClFN4O7S and a molecular weight of 526.93 g/mol. Its IUPAC name is 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide
PubChem CID10119104
Molecular FormulaC21H20ClFN4O7S
Molecular Weight526.93 g/mol
Exact Mass526.07
IUPAC Name4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide
SMILESCN(C(CCN1C(=O)CC(Cl)=NC1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C21H20ClFN4O7S/c1-26(17(20(29)25-31)10-11-27-19(28)12-18(22)24-21(27)30)35(32,33)16-8-6-15(7-9-16)34-14-4-2-13(23)3-5-14/h2-9,17,31H,10-12H2,1H3,(H,25,29)
InChIKeyJBXBGCMIEBRMRP-UHFFFAOYSA-N
XLogP2.49
TPSA145.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 18753647
4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-phenoxyphenyl)sulfonylamino]butanamide
CID 18753607
4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]butanamide
CID 18753553
(3R)-2-[[4-(4-chlorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxy-3-[(1-methylpiperidin-4-yl)methylsulfanyl]butanamide
CID 20683107
(2R)-N-hydroxy-2-[[4-(4-imidazol-1-ylphenoxy)phenyl]sulfonyl-methylamino]-3-methylbutanamide
CID 20683083
(2R)-2-cyclohexyl-N-hydroxy-2-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]acetamide
CID 20683090
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide
CID 73293196
(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
CID 20610884
3-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)propanoic acid
CID 50895710
2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid
CID 174408638

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide?
The IUPAC name of 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide (CID 10119104) is 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide.
What is the SMILES notation for 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide?
The canonical SMILES for 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide is CN(C(CCN1C(=O)CC(Cl)=NC1=O)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide?
The InChIKey is JBXBGCMIEBRMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O7S/c1-26(17(20(29)25-31)10-11-27-19(28)12-18(22)24-21(27)30)35(32,33)16-8-6-15(7-9-16)34-14-4-2-13(23)3-5-14/h2-9,17,31H,10-12H2,1H3,(H,25,29).
What are the key properties of 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide?
4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide has a molecular weight of 526.93 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-dioxo-5H-pyrimidin-1-yl)-2-[[4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-N-hydroxybutanamide is sourced from PubChem (CID 10119104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).